3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

C22H26O7 — CID 54682569

IUPAC3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
SMILESCCc1oc(=O)c(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)CC3)c(O)c1C
InChIInChI=1S/C22H26O7/c1-6-15-10(2)17(24)14(21(27)28-15)9-13-19(26)16(11(3)23)18(25)12-7-8-22(4,5)29-20(12)13/h24-26H,6-9H2,1-5H3
InChIKeyVAHYIAJNXUYRCA-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.52
Rot. Bonds4

About 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one

3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (PubChem CID 54682569) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.

Molecular Properties

Compound Name3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
PubChem CID54682569
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
SMILESCCc1oc(=O)c(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)CC3)c(O)c1C
InChIInChI=1S/C22H26O7/c1-6-15-10(2)17(24)14(21(27)28-15)9-13-19(26)16(11(3)23)18(25)12-7-8-22(4,5)29-20(12)13/h24-26H,6-9H2,1-5H3
InChIKeyVAHYIAJNXUYRCA-UHFFFAOYSA-N
XLogP3.52
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
The IUPAC name of 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one (CID 54682569) is 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one.
What is the SMILES notation for 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
The canonical SMILES for 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is CCc1oc(=O)c(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)CC3)c(O)c1C.
What is the InChIKey of 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
The InChIKey is VAHYIAJNXUYRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-6-15-10(2)17(24)14(21(27)28-15)9-13-19(26)16(11(3)23)18(25)12-7-8-22(4,5)29-20(12)13/h24-26H,6-9H2,1-5H3.
What are the key properties of 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one?
3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one has a molecular weight of 402.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one is sourced from PubChem (CID 54682569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).